Allethrin_RR_CONF61_octanol

Title:	Allethrin_RR_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453546
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF61_octanol
O	-0.114351	0.732119	-0.275637
O	1.070705	0.451699	-2.146488
O	-3.554351	-2.286281	-1.005628
C	3.389663	1.731994	-0.435525
C	3.519930	0.249513	-0.424917
C	2.184144	0.878455	-0.066520
C	3.979917	2.522988	0.707425
C	3.439582	2.464334	-1.753278
C	4.288718	-0.479734	0.617243
C	1.031902	0.674217	-0.958638
C	3.916484	-1.642243	1.158887
C	-1.327959	0.496038	-0.993853
C	4.743075	-2.318423	2.209200
C	2.648469	-2.350668	0.788621
C	-1.563223	-0.965929	-1.339829
C	-2.465759	0.870494	-0.083918
C	-3.385708	-0.113527	0.017677
C	-2.937523	-1.266283	-0.789812
C	-2.487644	2.219092	0.531633
C	-4.632189	-0.044750	0.765281
C	-5.467329	-1.055171	1.027643
C	-6.724071	-0.901363	1.810421
H	3.532638	-0.205053	-1.413432
H	1.931575	0.882875	0.987782
H	3.905593	2.001332	1.661869
H	5.036165	2.732264	0.524575
H	3.469372	3.481805	0.816203
H	3.101495	1.860820	-2.592546
H	2.832859	3.371970	-1.723845
H	4.467807	2.766106	-1.963995
H	5.225050	-0.031327	0.938642
H	-1.349843	1.128657	-1.886914
H	5.080622	-3.301841	1.871434
H	5.623010	-1.735709	2.482381
H	4.157210	-2.489561	3.116472
H	2.827494	-3.420212	0.655848
H	1.905736	-2.259877	1.586827
H	2.196657	-1.975448	-0.128201
H	-0.839025	-1.619419	-0.845699
H	-1.517213	-1.175454	-2.408283
H	-2.408314	2.988178	-0.240885
H	-1.632240	2.358193	1.196141
H	-3.389870	2.409285	1.107714
H	-4.891560	0.935214	1.155758
H	-5.250077	-2.054186	0.671327
H	-7.591967	-1.197247	1.215697
H	-6.719638	-1.553969	2.686981
H	-6.877850	0.123087	2.149605

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.335567
O1	C12	1.429830
O2	C10	1.209135
O3	C18	1.211383
C4	C5	1.488231
C4	C6	1.522488
C4	C8	1.508405
C4	C7	1.510101
C5	C6	1.519322
C5	H23	1.088096
C5	C9	1.486248
C6	H24	1.084142
C6	C10	1.471479
C7	H25	1.090235
C7	H26	1.092195
C7	H27	1.091705
C8	H30	1.092115
C8	H29	1.092146
C8	H28	1.087613
C9	H31	1.086777
C9	C11	1.335426
C11	C13	1.497875
C11	C14	1.498941
C12	H32	1.094643
C12	C16	1.504257
C12	C15	1.520656
C13	H34	1.090169
C13	H33	1.093222
C13	H35	1.093466
C14	H37	1.094088
C14	H36	1.092521
C14	H38	1.088801
C15	H40	1.089776
C15	H39	1.093470
C15	C18	1.510441
C16	C19	1.482599
C16	C17	1.350898
C17	C18	1.477076
C17	C20	1.455114
C19	H41	1.092964
C19	H42	1.092079
C19	H43	1.087223
C20	C21	1.336878
C20	H44	1.086313
C21	H45	1.082677
C21	C22	1.488556
C22	H48	1.090042
C22	H47	1.092827
C22	H46	1.092926

Solvation input


CPCM Dielectric	-0.02690295Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.43619611	Eh
Nuclear Repulsion	1786.56129294	Eh
Electronic Energy	-2751.99748905	Eh
One Electron Energy	-4859.57786142	Eh
Two Electron Energy	2107.58037237	Eh
Potential Energy	-1926.43296497	Eh
Kinetic Energy	960.99676886	Eh
Virial Ratio	2.00461961
Dispersion correction	-0.021928864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.22121	-11.51795	0.70327
y	3.91292	-2.20832	1.70459
z	11.63147	-10.07218	1.55929
μ [Debye]			6.13812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43619611	Eh
Final Single Point Energy	-965.45812497
CPCM Dielectric	-0.02690295	Eh
Nuclear Repulsion	1786.56129294	Eh
Dispersion correction	-0.021928864	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License